GENERAL INFO

Title: 000081311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 O 4 P 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -720.823182556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5114 -1.5499 1.1521 1.9977

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2528 -45.2621 -55.8549 4.9091 5.4589 -2.5272

JOB |

Energies

Energy Value Units
SCF Done: -720.823182812 Eh
Zero-point correction 0.076052 Eh
Thermal correction to Energy 0.085643 Eh
Thermal correction to Enthalpy 0.086588 Eh
Thermal correction to Gibbs Free Energy 0.041109 Eh
Sum of electronic and zero-point Energies -720.747131 Eh
Sum of electronic and thermal Energies -720.737539 Eh
Sum of electronic and thermal Enthalpies -720.736595 Eh
Sum of electronic and thermal Free Energies -720.782074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5774 -1.5219 -1.1582 1.9977

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5332 -46.0253 -55.9729 -5.0569 5.0627 2.6398

Report data Creative Commons License
This HTML file Creative Commons License